N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide

C36H24N4O5 — CID 126187687

About N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide

N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide (PubChem CID 126187687) has the molecular formula C36H24N4O5 and a molecular weight of 592.61 g/mol. Its IUPAC name is N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide
• PubChem CID: 126187687
• Molecular Formula: C36H24N4O5
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.17
• IUPAC Name: N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12)c1cccc2ccccc12
• InChI: InChI=1S/C36H24N4O5/c41-33(23-15-9-11-21-10-1-2-12-22(21)23)38-37-20-36-26-16-5-3-13-24(26)30(25-14-4-6-17-27(25)36)31-32(36)35(43)39(34(31)42)28-18-7-8-19-29(28)40(44)45/h1-20,30-32H,(H,38,41)/b37-20-/t30?,31-,32-,36?/m1/s1
• InChIKey: CFRWMLSDNDCHAY-DHMHPQAPSA-N
• XLogP: 5.71
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide?

The IUPAC name of N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide (CID 126187687) is N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide.

What is the SMILES notation for N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide?

The canonical SMILES for N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12)c1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide?

The InChIKey is CFRWMLSDNDCHAY-DHMHPQAPSA-N. The full InChI is InChI=1S/C36H24N4O5/c41-33(23-15-9-11-21-10-1-2-12-22(21)23)38-37-20-36-26-16-5-3-13-24(26)30(25-14-4-6-17-27(25)36)31-32(36)35(43)39(34(31)42)28-18-7-8-19-29(28)40(44)45/h1-20,30-32H,(H,38,41)/b37-20-/t30?,31-,32-,36?/m1/s1.

What are the key properties of N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide?

N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide has a molecular weight of 592.61 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19R)-17-(2-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]naphthalene-1-carboxamide is sourced from PubChem (CID 126187687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).